From c1433be7f8bc5503451b42d2699adc55c917bf6f Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Thu, 8 Oct 2020 11:42:33 +0200
Subject: [PATCH] Pretty printers for basis

---
 common/lib/dune                      |  1 +
 dune-project                         |  1 +
 gaussian_basis/lib/general_basis.ml  | 22 ++++++++++++++++++++++
 gaussian_basis/lib/general_basis.mli |  8 ++++++++
 particles/lib/element.ml             |  5 +++++
 particles/lib/element.mli            |  8 +++++++-
 6 files changed, 44 insertions(+), 1 deletion(-)

diff --git a/common/lib/dune b/common/lib/dune
index 777cb5b..fa52323 100644
--- a/common/lib/dune
+++ b/common/lib/dune
@@ -4,6 +4,7 @@
  (name qcaml_common)
  (public_name qcaml.common)
  (libraries
+        str
         zarith
         getopt
  )
diff --git a/dune-project b/dune-project
index 74b9906..3d7638a 100644
--- a/dune-project
+++ b/dune-project
@@ -27,6 +27,7 @@ in quantum chemistry.")
   (depends
     (ocaml (>= 4.10))
     (dune  (>= 1.10))
+    str
     lacaml
     getopt
     zarith
diff --git a/gaussian_basis/lib/general_basis.ml b/gaussian_basis/lib/general_basis.ml
index 23ec71b..fc6a819 100644
--- a/gaussian_basis/lib/general_basis.ml
+++ b/gaussian_basis/lib/general_basis.ml
@@ -143,3 +143,25 @@ let of_string input_string =
   |> Stream.of_list
   |> read_stream
 
+
+let pp_primitive ppf prim =
+  Format.fprintf ppf "@[%17.10e  %17.10e@]" prim.exponent prim.coefficient
+    
+
+let pp_gcs ppf gcs =
+  let (angular_momentum, prim_array) = gcs in
+  Format.fprintf ppf "@[%a  %d@]@."
+    Angular_momentum.pp_string angular_momentum
+    (Array.length prim_array);
+
+  Array.iteri (fun i prim -> Format.fprintf ppf "@[%3d  %a@]@."
+                  (i+1) pp_primitive prim) prim_array
+
+    
+let pp_element_basis ppf eb =
+  let (element, basis) = eb in
+  Format.fprintf ppf "@[%s@]@." (String.uppercase_ascii @@ Element.to_long_string element);
+  Array.iter (fun b -> Format.fprintf ppf "@[%a@]" pp_gcs b) basis
+
+let pp ppf t =
+  List.iter (fun x -> Format.fprintf ppf "@[%a@]@." pp_element_basis x) t
diff --git a/gaussian_basis/lib/general_basis.mli b/gaussian_basis/lib/general_basis.mli
index 04a4e1d..b2f4376 100644
--- a/gaussian_basis/lib/general_basis.mli
+++ b/gaussian_basis/lib/general_basis.mli
@@ -129,3 +129,11 @@ val to_string : string * (general_contracted_shell array) -> string
 val of_string : string -> t
 (** Reads a GAMESS-formatted string. *)
 
+
+(** Pretty printers *)
+
+val pp_primitive : Format.formatter -> primitive -> unit
+val pp_gcs       : Format.formatter -> general_contracted_shell -> unit
+val pp_element_basis : Format.formatter -> element_basis -> unit
+
+val pp : Format.formatter -> t -> unit
diff --git a/particles/lib/element.ml b/particles/lib/element.ml
index ca5cd05..c85b2ad 100644
--- a/particles/lib/element.ml
+++ b/particles/lib/element.ml
@@ -205,3 +205,8 @@ let small_core = function
   |  Te  ->  28    |  I   ->  28    |  Xe  ->  28    |  Pt  ->  60
 
 
+let pp ppf t =
+  Format.fprintf ppf "@[%s@]" (to_string t)
+
+let pp_long ppf t =
+  Format.fprintf ppf "@[%s@]" (to_long_string t)
diff --git a/particles/lib/element.mli b/particles/lib/element.mli
index eda983a..3463903 100644
--- a/particles/lib/element.mli
+++ b/particles/lib/element.mli
@@ -68,7 +68,13 @@ val mass : t -> Mass.t
 val small_core : t -> int
 (** Number of electrons in the small core model (all except the outermost two shells). *)
 
-(* TODO
+(*
 val large_core : t -> int
 (** Number of electrons in the large core model (all except the outermost shell). *)
 *)
+
+
+(** Pretty printers *)
+val pp : Format.formatter -> t -> unit
+val pp_long : Format.formatter -> t -> unit
+